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Compound Detail

CHEMBL224157

LANCEOLATIN B
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O=c1cc(-c2ccccc2)oc2c1ccc1occc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224157
Name LANCEOLATIN B
Phase Preclinical
Structure Type MOL
InChI Key NQNOTBRHBRJKKH-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
4.21
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H10O3
MW 262.26
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness 0.74

Activity Summary

IC50 6 meas. best 7.7
EC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A1
CHEMBL2231
 IC50 7.7 7.41 20.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.73 6.73 187.0 1
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.54 6.475 290.0 2
MCF7
CHEMBL387
 EC50 6.16 6.16 700.0 1
Cytochrome P450 1A1
CHEMBL2231
 EC50 4.84 4.84 14400.0 1
BV-2
CHEMBL614781
 IC50 4.69 4.69 20590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A1 IC50 = 20.0 nM 7.7 Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresoruf... 30448188
Cytochrome P450 1A1 IC50 = 76.0 nM 7.12 Inhibition of human CYP1A1 expressed in sacchrosomes using 7-ethoxyresorufin as ... 30448188
Cytochrome P450 1A2 IC50 = 187.0 nM 6.73 Inhibition of human CYP1A2 expressed in Sacchrosomes using 3-cyano-7-ethoxycouma... 30448188
Cytochrome P450 1B1 IC50 = 290.0 nM 6.54 Inhibition of human CYP1B1 expressed in sacchrosomes using 7-ethoxyresorufin as ... 30448188
Cytochrome P450 1B1 IC50 = 390.0 nM 6.41 Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresoruf... 30448188
MCF7 EC50 = 700.0 nM 6.16 Antiproliferative activity against human MCF-7 cells overexpressing CYP1A1 asses... 30448188
Cytochrome P450 1A1 EC50 = 14400.0 nM 4.84 Inhibition of human CYP1A1 expressed in HEK293 cells assessed as reduction in CY... 30448188
BV-2 IC50 = 20590.0 nM 4.69 Anti-neuroinflammatory activity against mouse BV2 cells assessed as inhibition o... 25466192

Literature References

PubMed DOI Target Context # Activities
30448188 10.1016/j.bmc.2018.11.013 MCF7 6
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 1A1 4
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 1B1 2
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 3A4 1
17095232 10.1016/j.bmc.2006.10.053 Tyrosine-protein phosphatase non-receptor type 1 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2B6 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2C8 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2C9 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2C18 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2C19 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2D6 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2E1 1
9322358 10.1021/np970236p Unchecked 1
9322358 10.1021/np970236p Quinone oxidoreductase 1
9322358 10.1021/np970236p NON-PROTEIN TARGET 1
30448188 10.1016/j.bmc.2018.11.013 Unchecked 1
25466192 10.1016/j.bmcl.2014.11.015 ADMET 1
25466192 10.1016/j.bmcl.2014.11.015 BV-2 1
25630222 10.1016/j.bmcl.2015.01.009 NON-PROTEIN TARGET 1
25630222 10.1016/j.bmcl.2015.01.009 NAD(P)H dehydrogenase [quinone] 1 1

Data from ChEMBL 36 via Core Engine